[Pw_forum] Fixing starting starting_ns_eigenvalue
Giovani Faccin
faccin.giovani at gmail.com
Tue Mar 29 18:55:00 CEST 2011
Dear Gabriele,
Yes, I tried mixing_fixed_ns. The problem is that this command fixes the
initial occupation during all the run, not the occupation imposed on step 2
with starting_ns eigenvalues. I'm attaching an example input and output file
that shows this happening.
As you can see on the output.txt file, after iteraction 1 the program
inserts the eigenvalues I wanted on atom 1 spin2 and atom 2 spin2. However,
just after this it prints:
RESET ns to initial values (iter <= mixing_fixed_ns)
on every new iteration. Looking at the end of the calculation, you can see
that the final states are exactly the default states from step 0. In other
words, it overwrites the eigenvalues defined by starting_ns eigenvalues,
placing the default initial occupations instead. Perhaps an "if" clause
could be added to the code to manage situations when both mixing_fixed_ns
and starting_ns eigenvalues are defined by the user? Or maybe I'm doing this
all wrong?
Regards,
Giovani Faccin
IFGW/Unicamp-Brazil
2011/3/29 Gabriele Sclauzero <sclauzer at sissa.it>
> Dear Giovani,
>
> have you tried with mixing_fixed_ns?
>
> Could you please provide your affiliation?
>
>
> Regards,
>
>
> GS
>
> mixing_fixed_ns
> Il giorno 29/mar/2011, alle ore 18.16, Giovani Faccin ha scritto:
>
> Hi all!
>
> Is it possible, in a LDA+U calculation, to fix the starting_ns eigenvalues
> for the entire calculation run, instead of just the second interaction?
>
> Specifically, I'd like to be able to track how a certain electronic
> configuration's associated energy varies when other parameters (ex: atomic
> distances) change. But in order to do that, I need to be able to impose
> specific electronic configurations for the system, even if those
> configurations are not the global energy mininum.
>
> Can that be done in QE?
>
> Thanks!
>
> --
> Giovani
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
>
> § Gabriele Sclauzero, EPFL SB ITP CSEA
> * PH H2 462, Station 3, CH-1015 Lausanne*
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
--
Giovani
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&CONTROL
calculation = 'scf' ,
restart_mode = 'from_scratch' ,
wf_collect = .true. ,
outdir = './output' ,
pseudo_dir = '../pseudo/' ,
prefix = 'fe' ,
etot_conv_thr = 1.0D-9 ,
forc_conv_thr = 1.0D-6 ,
tstress = .true. ,
tprnfor = .true. ,
/
&SYSTEM
ibrav = 1,
celldm(1) = 15,
nat = 2,
ntyp = 1,
ecutwfc = 100 ,
ecutrho = 300 ,
nbnd = 18,
occupations = 'smearing' ,
degauss = 0.0005 ,
smearing = 'methfessel-paxton' ,
nspin = 2 ,
assume_isolated = 'martyna-tuckerman'
starting_magnetization(1) = 0.9,
lda_plus_u = .true. ,
Hubbard_U(1) = 3.1,
starting_ns_eigenvalue(1,2,1) = 0.0
starting_ns_eigenvalue(2,2,1) = 0.0476060
starting_ns_eigenvalue(3,2,1) = 0.0476060
starting_ns_eigenvalue(4,2,1) = 0.9654373
starting_ns_eigenvalue(5,2,1) = 0.9954307
/
&ELECTRONS
conv_thr = 1.0e-9 ,
mixing_beta = 0.7 ,
diagonalization = 'david' ,
mixing_fixed_ns = 500,
/
ATOMIC_SPECIES
Fe 58.69000 Fe.pbe-nd-rrkjus.UPF
ATOMIC_POSITIONS angstrom
Fe 2.070000000 0.000000000 0.000000000
Fe 0.000000000 0.000000000 0.000000000
K_POINTS automatic
1 1 1 1 1 1
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Program PWSCF v.4.2.1 starts on 18Mar2011 at 15: 4:43
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please acknowledge
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
Parallel version (MPI), running on 1 processors
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
Waiting for input...
file Fe.pbe-nd-rrkjus.UPF: wavefunction(s) 4S renormalized
Subspace diagonalization in iterative solution of the eigenvalue problem:
Too few procs for parallel algorithm: we need at least 4 procs per pool
a serial algorithm will be used
warning: symmetry operation # 2 not allowed. fractional translation:
-0.2607822 0.0000000 0.0000000 in crystal coordinates
warning: symmetry operation # 3 not allowed. fractional translation:
-0.2607822 0.0000000 0.0000000 in crystal coordinates
warning: symmetry operation # 13 not allowed. fractional translation:
-0.2607822 0.0000000 0.0000000 in crystal coordinates
warning: symmetry operation # 14 not allowed. fractional translation:
-0.2607822 0.0000000 0.0000000 in crystal coordinates
warning: symmetry operation # 25 not allowed. fractional translation:
-0.2607822 0.0000000 0.0000000 in crystal coordinates
warning: symmetry operation # 28 not allowed. fractional translation:
-0.2607822 0.0000000 0.0000000 in crystal coordinates
warning: symmetry operation # 39 not allowed. fractional translation:
-0.2607822 0.0000000 0.0000000 in crystal coordinates
warning: symmetry operation # 40 not allowed. fractional translation:
-0.2607822 0.0000000 0.0000000 in crystal coordinates
Planes per process (thick) : nr3 = 90 npp = 90 ncplane = 8100
Proc/ planes cols G planes cols G columns G
Pool (dense grid) (smooth grid) (wavefct grid)
1 90 5385 296459 90 5385 296459 1925 63461
bravais-lattice index = 1
lattice parameter (a_0) = 15.0000 a.u.
unit-cell volume = 3375.0000 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 16.00
number of Kohn-Sham states= 18
kinetic-energy cutoff = 100.0000 Ry
charge density cutoff = 300.0000 Ry
convergence threshold = 1.0E-09
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PW PBE PBE (1434)
EXX-fraction = 0.00
celldm(1)= 15.000000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of a_0)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.000000 )
reciprocal axes: (cart. coord. in units 2 pi/a_0)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 1.000000 0.000000 )
b(3) = ( 0.000000 0.000000 1.000000 )
PseudoPot. # 1 for Fe read from file Fe.pbe-nd-rrkjus.UPF
Pseudo is Ultrasoft + core correction, Zval = 8.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 957 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Fe 8.00 58.69000 Fe( 1.00)
Starting magnetic structure
atomic species magnetization
Fe 0.900
LDA+U calculation, Hubbard_lmax = 2
atomic species L Hubbard U Hubbard alpha
Fe 2 0.227846 0.000000
8 Sym.Ops. (no inversion)
Cartesian axes
site n. atom positions (a_0 units)
1 Fe tau( 1) = ( 0.2607822 0.0000000 0.0000000 )
2 Fe tau( 2) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 2 gaussian broad. (Ry)= 0.0005 ngauss = 1
cart. coord. in units 2pi/a_0
k( 1) = ( -0.5000000 -0.5000000 -0.5000000), wk = 1.0000000
k( 2) = ( -0.5000000 -0.5000000 -0.5000000), wk = 1.0000000
G cutoff = 1709.7950 ( 296459 G-vectors) FFT grid: ( 90, 90, 90)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 15.66 Mb ( 57016, 18)
Atomic wavefunctions 10.44 Mb ( 57016, 12)
NL pseudopotentials 31.32 Mb ( 57016, 36)
Each V/rho on FFT grid 22.25 Mb ( 729000, 2)
Each G-vector array 2.26 Mb ( 296459)
G-vector shells 0.01 Mb ( 1428)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 62.64 Mb ( 57016, 72)
Each subspace H/S matrix 0.08 Mb ( 72, 72)
Each <psi_i|beta_j> matrix 0.01 Mb ( 36, 18)
Arrays for rho mixing 88.99 Mb ( 729000, 8)
alpha, beta MT = 2.7999999999999998 0.17857142857142858
Check: negative/imaginary core charge= -0.000016 0.000000
Initial potential from superposition of free atoms
starting charge 15.99873, renormalised to 16.00000
negative rho (up, down): 0.840E-05 0.442E-06
Parameters of the lda+U calculation:
Number of iteration with fixed ns =500
Starting ns and Hubbard U :
enter write_ns
U( 1) = 3.1000
alpha( 1) = 0.0000
atom 1 Tr[ns(na)]= 6.0000000
atom 1 spin 1
atom 1 spin 1
eigenvalues: 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000
eigenvectors
1 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000
2 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000
3 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
4 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000
5 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
occupations
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
atom 1 spin 2
atom 1 spin 2
eigenvalues: 0.2000000 0.2000000 0.2000000 0.2000000 0.2000000
eigenvectors
1 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000
2 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000
3 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
4 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000
5 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
occupations
0.200 0.000 0.000 0.000 0.000
0.000 0.200 0.000 0.000 0.000
0.000 0.000 0.200 0.000 0.000
0.000 0.000 0.000 0.200 0.000
0.000 0.000 0.000 0.000 0.200
atom 2 Tr[ns(na)]= 6.0000000
atom 2 spin 1
atom 2 spin 1
eigenvalues: 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000
eigenvectors
1 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000
2 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000
3 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
4 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000
5 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
occupations
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
atom 2 spin 2
atom 2 spin 2
eigenvalues: 0.2000000 0.2000000 0.2000000 0.2000000 0.2000000
eigenvectors
1 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000
2 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000
3 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
4 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000
5 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
occupations
0.200 0.000 0.000 0.000 0.000
0.000 0.200 0.000 0.000 0.000
0.000 0.000 0.200 0.000 0.000
0.000 0.000 0.000 0.200 0.000
0.000 0.000 0.000 0.000 0.200
nsum = 12.0000000
exit write_ns
Atomic wfc used for LDA+U Projector are NOT orthogonalized
Starting wfc are 12 atomic + 6 random wfc
total cpu time spent up to now is 18.36 secs
per-process dynamical memory: 210.5 Mb
Self-consistent Calculation
iteration # 1 ecut= 100.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 11.5
enter write_ns
U( 1) = 3.1000
alpha( 1) = 0.0000
atom 1 Tr[ns(na)]= 5.4338797
atom 1 spin 1
atom 1 spin 1
eigenvalues: 0.9912601 0.9975801 0.9978221 0.9978221 0.9981564
eigenvectors
1 0.5000000 0.0000000 0.0000000 -0.8660254 -0.0000000
2 0.8660254 0.0000000 -0.0000000 0.5000000 0.0000000
3 0.0000000 0.3231293 0.0000000 0.0000000 -0.9463548
4 0.0000000 -0.9463548 -0.0000000 0.0000000 -0.3231293
5 0.0000000 -0.0000000 1.0000000 0.0000000 0.0000000
occupations
0.996 -0.000 -0.000 0.003 0.000
-0.000 0.998 -0.000 0.000 0.000
-0.000 -0.000 0.998 0.000 0.000
0.003 0.000 0.000 0.993 -0.000
0.000 0.000 0.000 -0.000 0.998
atom 1 spin 2
atom 1 spin 2
eigenvalues: 0.0000005 0.0000087 0.0287373 0.2112463 0.2112463
eigenvectors
1 0.8660254 0.0000000 0.0000000 0.5000000 -0.0000000
2 0.0000000 -0.0000000 -1.0000000 0.0000000 0.0000000
3 -0.5000000 -0.0000000 0.0000000 0.8660254 0.0000000
4 -0.0000000 0.4167215 -0.0000000 0.0000000 -0.9090342
5 0.0000000 -0.9090342 0.0000000 -0.0000000 -0.4167215
occupations
0.007 -0.000 0.000 -0.012 0.000
-0.000 0.211 -0.000 0.000 0.000
0.000 -0.000 0.000 -0.000 0.000
-0.012 0.000 -0.000 0.022 -0.000
0.000 0.000 0.000 -0.000 0.211
atom 2 Tr[ns(na)]= 5.4328473
atom 2 spin 1
atom 2 spin 1
eigenvalues: 0.9912596 0.9975606 0.9977966 0.9977966 0.9980812
eigenvectors
1 0.5000000 0.0000000 0.0000000 -0.8660254 -0.0000000
2 0.8660254 0.0000000 -0.0000000 0.5000000 0.0000000
3 0.0000000 0.3501070 0.0000000 0.0000000 -0.9367097
4 0.0000000 -0.9367097 -0.0000000 0.0000000 -0.3501070
5 0.0000000 -0.0000000 1.0000000 0.0000000 0.0000000
occupations
0.996 -0.000 -0.000 0.003 0.000
-0.000 0.998 -0.000 0.000 0.000
-0.000 -0.000 0.998 0.000 0.000
0.003 0.000 0.000 0.993 -0.000
0.000 0.000 0.000 -0.000 0.998
atom 2 spin 2
atom 2 spin 2
eigenvalues: 0.0000004 0.0000074 0.0287535 0.2107956 0.2107956
eigenvectors
1 0.8660254 0.0000000 0.0000000 0.5000000 -0.0000000
2 0.0000000 -0.0000000 -1.0000000 0.0000000 0.0000000
3 -0.5000000 -0.0000000 0.0000000 0.8660254 0.0000000
4 -0.0000000 0.4214217 -0.0000000 0.0000000 -0.9068648
5 0.0000000 -0.9068648 0.0000000 -0.0000000 -0.4214217
occupations
0.007 -0.000 0.000 -0.012 0.000
-0.000 0.211 -0.000 0.000 0.000
0.000 -0.000 0.000 -0.000 0.000
-0.012 0.000 -0.000 0.022 -0.000
0.000 0.000 0.000 -0.000 0.211
nsum = 10.8667269
exit write_ns
Modify starting ns matrices according to input values
enter write_ns
U( 1) = 3.1000
alpha( 1) = 0.0000
atom 1 Tr[ns(na)]= 7.0387207
atom 1 spin 1
atom 1 spin 1
eigenvalues: 0.9912601 0.9975801 0.9978221 0.9978221 0.9981564
eigenvectors
1 0.5000000 0.0000000 0.0000000 -0.8660254 -0.0000000
2 0.8660254 0.0000000 -0.0000000 0.5000000 0.0000000
3 0.0000000 0.3332526 0.0000000 0.0000000 -0.9428376
4 0.0000000 -0.9428376 -0.0000000 0.0000000 -0.3332526
5 0.0000000 -0.0000000 1.0000000 0.0000000 0.0000000
occupations
0.996 -0.000 -0.000 0.003 0.000
-0.000 0.998 -0.000 0.000 0.000
-0.000 -0.000 0.998 0.000 0.000
0.003 0.000 0.000 0.993 -0.000
0.000 0.000 0.000 -0.000 0.998
atom 1 spin 2
atom 1 spin 2
eigenvalues: -0.0000000 0.0476060 0.0476060 0.9654373 0.9954307
eigenvectors
1 0.8660254 0.0000000 0.0000000 0.5000000 -0.0000000
2 -0.1016363 0.0000000 0.9791222 0.1760392 -0.0000000
3 -0.4895611 -0.0000000 -0.2032725 0.8479447 0.0000000
4 -0.0000000 0.4167215 -0.0000000 0.0000000 -0.9090342
5 0.0000000 -0.9090342 0.0000000 -0.0000000 -0.4167215
occupations
0.012 -0.000 -0.000 -0.021 0.000
-0.000 0.990 -0.000 0.000 0.011
-0.000 -0.000 0.048 -0.000 0.000
-0.021 0.000 -0.000 0.036 -0.000
0.000 0.011 0.000 -0.000 0.971
atom 2 Tr[ns(na)]= 7.0385747
atom 2 spin 1
atom 2 spin 1
eigenvalues: 0.9912596 0.9975606 0.9977966 0.9977966 0.9980812
eigenvectors
1 0.5000000 0.0000000 0.0000000 -0.8660254 -0.0000000
2 0.8660254 0.0000000 -0.0000000 0.5000000 0.0000000
3 0.0000000 0.4125984 0.0000000 0.0000000 -0.9109130
4 0.0000000 -0.9109130 -0.0000000 0.0000000 -0.4125984
5 0.0000000 -0.0000000 1.0000000 0.0000000 0.0000000
occupations
0.996 -0.000 -0.000 0.003 0.000
-0.000 0.998 -0.000 0.000 0.000
-0.000 -0.000 0.998 0.000 0.000
0.003 0.000 0.000 0.993 -0.000
0.000 0.000 0.000 -0.000 0.998
atom 2 spin 2
atom 2 spin 2
eigenvalues: -0.0000000 0.0476060 0.0476060 0.9654373 0.9954307
eigenvectors
1 0.8660254 0.0000000 0.0000000 0.5000000 -0.0000000
2 -0.4624456 -0.0000000 -0.3802318 0.8009793 0.0000000
3 0.1901159 0.0000000 -0.9248912 -0.3292904 0.0000000
4 -0.0000000 0.4214217 -0.0000000 0.0000000 -0.9068648
5 0.0000000 -0.9068648 0.0000000 -0.0000000 -0.4214217
occupations
0.012 -0.000 -0.000 -0.021 0.000
-0.000 0.990 -0.000 0.000 0.011
-0.000 -0.000 0.048 -0.000 0.000
-0.021 0.000 -0.000 0.036 -0.000
0.000 0.011 0.000 -0.000 0.971
nsum = 14.0772954
exit write_ns
RESET ns to initial values (iter <= mixing_fixed_ns)
total cpu time spent up to now is 63.22 secs
total energy = -109.56880241 Ry
Harris-Foulkes estimate = -110.68781016 Ry
estimated scf accuracy < 1.54971595 Ry
total magnetization = 12.00 Bohr mag/cell
absolute magnetization = 12.00 Bohr mag/cell
iteration # 2 ecut= 100.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.69E-03, avg # of iterations = 3.0
RESET ns to initial values (iter <= mixing_fixed_ns)
total cpu time spent up to now is 96.87 secs
total energy = -110.18790510 Ry
Harris-Foulkes estimate = -112.27467231 Ry
estimated scf accuracy < 6.73753616 Ry
total magnetization = 4.00 Bohr mag/cell
absolute magnetization = 4.11 Bohr mag/cell
iteration # 3 ecut= 100.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.69E-03, avg # of iterations = 2.0
RESET ns to initial values (iter <= mixing_fixed_ns)
total cpu time spent up to now is 128.28 secs
total energy = -110.67113409 Ry
Harris-Foulkes estimate = -110.85771078 Ry
estimated scf accuracy < 2.44659746 Ry
total magnetization = 6.00 Bohr mag/cell
absolute magnetization = 6.17 Bohr mag/cell
iteration # 4 ecut= 100.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.69E-03, avg # of iterations = 1.0
RESET ns to initial values (iter <= mixing_fixed_ns)
total cpu time spent up to now is 158.64 secs
total energy = -110.67476165 Ry
Harris-Foulkes estimate = -110.81051485 Ry
estimated scf accuracy < 1.68872176 Ry
total magnetization = 6.00 Bohr mag/cell
absolute magnetization = 6.18 Bohr mag/cell
iteration # 5 ecut= 100.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.69E-03, avg # of iterations = 1.0
RESET ns to initial values (iter <= mixing_fixed_ns)
negative rho (up, down): 0.176E-07 0.405E-08
total cpu time spent up to now is 188.11 secs
total energy = -110.75139774 Ry
Harris-Foulkes estimate = -110.75958072 Ry
estimated scf accuracy < 0.12534928 Ry
total magnetization = 8.00 Bohr mag/cell
absolute magnetization = 8.12 Bohr mag/cell
iteration # 6 ecut= 100.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.83E-04, avg # of iterations = 2.0
RESET ns to initial values (iter <= mixing_fixed_ns)
negative rho (up, down): 0.331E-05 0.987E-03
total cpu time spent up to now is 219.24 secs
total energy = -110.76694437 Ry
Harris-Foulkes estimate = -110.76177260 Ry
estimated scf accuracy < 0.06039123 Ry
total magnetization = 8.00 Bohr mag/cell
absolute magnetization = 8.17 Bohr mag/cell
iteration # 7 ecut= 100.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.77E-04, avg # of iterations = 2.0
RESET ns to initial values (iter <= mixing_fixed_ns)
negative rho (up, down): 0.420E-05 0.211E-02
total cpu time spent up to now is 250.49 secs
total energy = -110.78322413 Ry
Harris-Foulkes estimate = -110.81949761 Ry
estimated scf accuracy < 0.46546960 Ry
total magnetization = 6.00 Bohr mag/cell
absolute magnetization = 6.41 Bohr mag/cell
iteration # 8 ecut= 100.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.77E-04, avg # of iterations = 1.0
RESET ns to initial values (iter <= mixing_fixed_ns)
negative rho (up, down): 0.284E-03 0.121E-04
total cpu time spent up to now is 282.23 secs
total energy = -110.70845864 Ry
Harris-Foulkes estimate = -110.78568797 Ry
estimated scf accuracy < 0.34448263 Ry
total magnetization = 6.00 Bohr mag/cell
absolute magnetization = 6.44 Bohr mag/cell
iteration # 9 ecut= 100.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.77E-04, avg # of iterations = 3.0
RESET ns to initial values (iter <= mixing_fixed_ns)
negative rho (up, down): 0.388E-03 0.103E-04
total cpu time spent up to now is 320.29 secs
total energy = -110.76463767 Ry
Harris-Foulkes estimate = -110.77304605 Ry
estimated scf accuracy < 0.04964287 Ry
total magnetization = 8.00 Bohr mag/cell
absolute magnetization = 8.39 Bohr mag/cell
iteration # 10 ecut= 100.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.10E-04, avg # of iterations = 1.5
RESET ns to initial values (iter <= mixing_fixed_ns)
negative rho (up, down): 0.148E-04 0.726E-05
total cpu time spent up to now is 352.98 secs
total energy = -110.76350147 Ry
Harris-Foulkes estimate = -110.76755845 Ry
estimated scf accuracy < 0.01520452 Ry
total magnetization = 8.00 Bohr mag/cell
absolute magnetization = 8.38 Bohr mag/cell
iteration # 11 ecut= 100.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.50E-05, avg # of iterations = 7.5
RESET ns to initial values (iter <= mixing_fixed_ns)
negative rho (up, down): 0.155E-04 0.719E-05
total cpu time spent up to now is 392.62 secs
total energy = -110.76779053 Ry
Harris-Foulkes estimate = -110.76836565 Ry
estimated scf accuracy < 0.00323230 Ry
total magnetization = 7.93 Bohr mag/cell
absolute magnetization = 8.29 Bohr mag/cell
iteration # 12 ecut= 100.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.02E-05, avg # of iterations = 3.0
RESET ns to initial values (iter <= mixing_fixed_ns)
negative rho (up, down): 0.291E-04 0.113E-04
total cpu time spent up to now is 426.91 secs
total energy = -110.76847976 Ry
Harris-Foulkes estimate = -110.76816527 Ry
estimated scf accuracy < 0.00081655 Ry
total magnetization = 8.00 Bohr mag/cell
absolute magnetization = 8.36 Bohr mag/cell
iteration # 13 ecut= 100.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.10E-06, avg # of iterations = 4.5
RESET ns to initial values (iter <= mixing_fixed_ns)
negative rho (up, down): 0.196E-04 0.882E-05
total cpu time spent up to now is 460.93 secs
total energy = -110.76864253 Ry
Harris-Foulkes estimate = -110.76861049 Ry
estimated scf accuracy < 0.00154877 Ry
total magnetization = 8.00 Bohr mag/cell
absolute magnetization = 8.37 Bohr mag/cell
iteration # 14 ecut= 100.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.10E-06, avg # of iterations = 1.0
RESET ns to initial values (iter <= mixing_fixed_ns)
negative rho (up, down): 0.190E-04 0.871E-05
total cpu time spent up to now is 491.11 secs
total energy = -110.76849957 Ry
Harris-Foulkes estimate = -110.76866933 Ry
estimated scf accuracy < 0.00155698 Ry
total magnetization = 8.00 Bohr mag/cell
absolute magnetization = 8.37 Bohr mag/cell
iteration # 15 ecut= 100.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.10E-06, avg # of iterations = 1.0
RESET ns to initial values (iter <= mixing_fixed_ns)
negative rho (up, down): 0.195E-04 0.859E-05
total cpu time spent up to now is 521.20 secs
total energy = -110.76839415 Ry
Harris-Foulkes estimate = -110.76851544 Ry
estimated scf accuracy < 0.00096979 Ry
total magnetization = 8.00 Bohr mag/cell
absolute magnetization = 8.37 Bohr mag/cell
iteration # 16 ecut= 100.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.10E-06, avg # of iterations = 1.0
RESET ns to initial values (iter <= mixing_fixed_ns)
negative rho (up, down): 0.188E-04 0.843E-05
total cpu time spent up to now is 550.79 secs
total energy = -110.76833616 Ry
Harris-Foulkes estimate = -110.76841286 Ry
estimated scf accuracy < 0.00049899 Ry
total magnetization = 8.00 Bohr mag/cell
absolute magnetization = 8.37 Bohr mag/cell
iteration # 17 ecut= 100.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.12E-06, avg # of iterations = 1.0
RESET ns to initial values (iter <= mixing_fixed_ns)
negative rho (up, down): 0.178E-04 0.839E-05
total cpu time spent up to now is 580.48 secs
total energy = -110.76828820 Ry
Harris-Foulkes estimate = -110.76836918 Ry
estimated scf accuracy < 0.00019878 Ry
total magnetization = 8.00 Bohr mag/cell
absolute magnetization = 8.37 Bohr mag/cell
iteration # 18 ecut= 100.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.24E-06, avg # of iterations = 3.0
RESET ns to initial values (iter <= mixing_fixed_ns)
negative rho (up, down): 0.178E-04 0.840E-05
total cpu time spent up to now is 612.76 secs
total energy = -110.76835280 Ry
Harris-Foulkes estimate = -110.76835365 Ry
estimated scf accuracy < 0.00001154 Ry
total magnetization = 8.00 Bohr mag/cell
absolute magnetization = 8.37 Bohr mag/cell
iteration # 19 ecut= 100.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.21E-08, avg # of iterations = 4.5
RESET ns to initial values (iter <= mixing_fixed_ns)
negative rho (up, down): 0.180E-04 0.834E-05
total cpu time spent up to now is 649.06 secs
total energy = -110.76835740 Ry
Harris-Foulkes estimate = -110.76835747 Ry
estimated scf accuracy < 0.00000888 Ry
total magnetization = 8.00 Bohr mag/cell
absolute magnetization = 8.37 Bohr mag/cell
iteration # 20 ecut= 100.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.55E-08, avg # of iterations = 1.0
RESET ns to initial values (iter <= mixing_fixed_ns)
negative rho (up, down): 0.180E-04 0.834E-05
total cpu time spent up to now is 679.01 secs
total energy = -110.76835253 Ry
Harris-Foulkes estimate = -110.76835792 Ry
estimated scf accuracy < 0.00001487 Ry
total magnetization = 8.00 Bohr mag/cell
absolute magnetization = 8.37 Bohr mag/cell
iteration # 21 ecut= 100.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.55E-08, avg # of iterations = 2.0
RESET ns to initial values (iter <= mixing_fixed_ns)
negative rho (up, down): 0.182E-04 0.836E-05
total cpu time spent up to now is 709.94 secs
total energy = -110.76835486 Ry
Harris-Foulkes estimate = -110.76835488 Ry
estimated scf accuracy < 0.00000147 Ry
total magnetization = 8.00 Bohr mag/cell
absolute magnetization = 8.37 Bohr mag/cell
iteration # 22 ecut= 100.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.20E-09, avg # of iterations = 3.5
RESET ns to initial values (iter <= mixing_fixed_ns)
negative rho (up, down): 0.181E-04 0.835E-05
total cpu time spent up to now is 742.52 secs
total energy = -110.76835534 Ry
Harris-Foulkes estimate = -110.76835533 Ry
estimated scf accuracy < 0.00000246 Ry
total magnetization = 8.00 Bohr mag/cell
absolute magnetization = 8.37 Bohr mag/cell
iteration # 23 ecut= 100.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.20E-09, avg # of iterations = 1.0
RESET ns to initial values (iter <= mixing_fixed_ns)
negative rho (up, down): 0.181E-04 0.835E-05
total cpu time spent up to now is 771.98 secs
total energy = -110.76835548 Ry
Harris-Foulkes estimate = -110.76835536 Ry
estimated scf accuracy < 0.00000228 Ry
total magnetization = 8.00 Bohr mag/cell
absolute magnetization = 8.37 Bohr mag/cell
iteration # 24 ecut= 100.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.20E-09, avg # of iterations = 1.0
RESET ns to initial values (iter <= mixing_fixed_ns)
negative rho (up, down): 0.180E-04 0.833E-05
total cpu time spent up to now is 801.18 secs
total energy = -110.76835486 Ry
Harris-Foulkes estimate = -110.76835549 Ry
estimated scf accuracy < 0.00000255 Ry
total magnetization = 8.00 Bohr mag/cell
absolute magnetization = 8.37 Bohr mag/cell
iteration # 25 ecut= 100.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.20E-09, avg # of iterations = 1.0
RESET ns to initial values (iter <= mixing_fixed_ns)
negative rho (up, down): 0.183E-04 0.846E-05
total cpu time spent up to now is 830.58 secs
total energy = -110.76835498 Ry
Harris-Foulkes estimate = -110.76835488 Ry
estimated scf accuracy < 0.00000283 Ry
total magnetization = 8.00 Bohr mag/cell
absolute magnetization = 8.37 Bohr mag/cell
iteration # 26 ecut= 100.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.20E-09, avg # of iterations = 2.0
RESET ns to initial values (iter <= mixing_fixed_ns)
negative rho (up, down): 0.184E-04 0.852E-05
total cpu time spent up to now is 860.31 secs
total energy = -110.76835592 Ry
Harris-Foulkes estimate = -110.76835515 Ry
estimated scf accuracy < 0.00000084 Ry
total magnetization = 8.00 Bohr mag/cell
absolute magnetization = 8.37 Bohr mag/cell
iteration # 27 ecut= 100.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.27E-09, avg # of iterations = 1.0
RESET ns to initial values (iter <= mixing_fixed_ns)
negative rho (up, down): 0.185E-04 0.856E-05
total cpu time spent up to now is 889.83 secs
total energy = -110.76835661 Ry
Harris-Foulkes estimate = -110.76835595 Ry
estimated scf accuracy < 0.00000048 Ry
total magnetization = 8.00 Bohr mag/cell
absolute magnetization = 8.37 Bohr mag/cell
iteration # 28 ecut= 100.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.99E-09, avg # of iterations = 1.0
RESET ns to initial values (iter <= mixing_fixed_ns)
negative rho (up, down): 0.185E-04 0.855E-05
total cpu time spent up to now is 919.46 secs
total energy = -110.76835660 Ry
Harris-Foulkes estimate = -110.76835665 Ry
estimated scf accuracy < 0.00000007 Ry
total magnetization = 8.00 Bohr mag/cell
absolute magnetization = 8.37 Bohr mag/cell
iteration # 29 ecut= 100.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.11E-10, avg # of iterations = 4.5
RESET ns to initial values (iter <= mixing_fixed_ns)
negative rho (up, down): 0.185E-04 0.855E-05
total cpu time spent up to now is 955.69 secs
total energy = -110.76835665 Ry
Harris-Foulkes estimate = -110.76835666 Ry
estimated scf accuracy < 0.00000002 Ry
total magnetization = 8.00 Bohr mag/cell
absolute magnetization = 8.37 Bohr mag/cell
iteration # 30 ecut= 100.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.02E-10, avg # of iterations = 1.5
RESET ns to initial values (iter <= mixing_fixed_ns)
negative rho (up, down): 0.185E-04 0.855E-05
total cpu time spent up to now is 985.12 secs
total energy = -110.76835607 Ry
Harris-Foulkes estimate = -110.76835665 Ry
estimated scf accuracy < 1.7E-09 Ry
total magnetization = 8.00 Bohr mag/cell
absolute magnetization = 8.37 Bohr mag/cell
iteration # 31 ecut= 100.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.07E-11, avg # of iterations = 3.5
RESET ns to initial values (iter <= mixing_fixed_ns)
negative rho (up, down): 0.185E-04 0.854E-05
total cpu time spent up to now is 1017.31 secs
End of self-consistent calculation
enter write_ns
U( 1) = 3.1000
alpha( 1) = 0.0000
atom 1 Tr[ns(na)]= 6.0000000
atom 1 spin 1
atom 1 spin 1
eigenvalues: 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000
eigenvectors
1 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000
2 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000
3 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
4 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000
5 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
occupations
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
atom 1 spin 2
atom 1 spin 2
eigenvalues: 0.2000000 0.2000000 0.2000000 0.2000000 0.2000000
eigenvectors
1 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000
2 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000
3 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
4 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000
5 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
occupations
0.200 0.000 0.000 0.000 0.000
0.000 0.200 0.000 0.000 0.000
0.000 0.000 0.200 0.000 0.000
0.000 0.000 0.000 0.200 0.000
0.000 0.000 0.000 0.000 0.200
atom 2 Tr[ns(na)]= 6.0000000
atom 2 spin 1
atom 2 spin 1
eigenvalues: 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000
eigenvectors
1 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000
2 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000
3 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
4 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000
5 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
occupations
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
atom 2 spin 2
atom 2 spin 2
eigenvalues: 0.2000000 0.2000000 0.2000000 0.2000000 0.2000000
eigenvectors
1 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000
2 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000
3 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
4 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000
5 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
occupations
0.200 0.000 0.000 0.000 0.000
0.000 0.200 0.000 0.000 0.000
0.000 0.000 0.200 0.000 0.000
0.000 0.000 0.000 0.200 0.000
0.000 0.000 0.000 0.000 0.200
nsum = 12.0000000
exit write_ns
------ SPIN UP ------------
k =-0.5000-0.5000-0.5000 ( 57016 PWs) bands (ev):
-10.0760 -10.0740 -9.7015 -9.7015 -9.5993 -9.5988 -9.5653 -7.8718
-7.8718 -7.6834 -6.2804 -3.5958 -1.9534 -1.9534 0.0623 0.0624
0.3984 1.1291
------ SPIN DOWN ----------
k =-0.5000-0.5000-0.5000 ( 57016 PWs) bands (ev):
-5.6617 -4.2120 -4.2120 -3.8909 -3.3885 -3.3842 -2.8676 -2.8663
-2.4253 -2.1497 -2.1497 -1.5092 -1.2947 -1.2947 0.8395 0.8395
1.2374 1.3773
the Fermi energy is -3.4524 ev
! total energy = -110.76835644 Ry
Harris-Foulkes estimate = -110.76835607 Ry
estimated scf accuracy < 1.7E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = -202.05900853 Ry
hartree contribution = 110.92762605 Ry
xc contribution = -52.54131955 Ry
ewald contribution = 32.72206894 Ry
Hubbard energy = 0.18227665 Ry
smearing contrib. (-TS) = 0.00000000 Ry
total magnetization = 8.00 Bohr mag/cell
absolute magnetization = 8.37 Bohr mag/cell
convergence has been achieved in 31 iterations
Forces acting on atoms (Ry/au):
negative rho (up, down): 0.185E-04 0.854E-05
atom 1 type 1 force = 0.02076513 0.00000000 0.00000000
atom 2 type 1 force = -0.02076513 0.00000000 0.00000000
Total force = 0.029366 Total SCF correction = 0.000029
entering subroutine stress ...
negative rho (up, down): 0.185E-04 0.854E-05
total stress (Ry/bohr**3) (kbar) P= 2009.64
0.01369711 0.00000000 0.00000000 2014.91 0.00 0.00
0.00000000 0.01364333 0.00000000 0.00 2007.00 0.00
0.00000000 0.00000000 0.01364333 0.00 0.00 2007.00
Writing output data file fe.save
init_run : 17.82s CPU 18.29s WALL ( 1 calls)
electrons : 972.07s CPU 998.95s WALL ( 1 calls)
forces : 21.71s CPU 21.94s WALL ( 1 calls)
stress : 74.52s CPU 76.48s WALL ( 1 calls)
Called by init_run:
wfcinit : 5.49s CPU 5.65s WALL ( 1 calls)
potinit : 2.93s CPU 3.09s WALL ( 1 calls)
Called by electrons:
c_bands : 397.50s CPU 409.14s WALL ( 31 calls)
sum_band : 246.60s CPU 250.62s WALL ( 31 calls)
v_of_rho : 85.77s CPU 88.43s WALL ( 32 calls)
newd : 226.99s CPU 228.45s WALL ( 32 calls)
mix_rho : 20.42s CPU 20.79s WALL ( 31 calls)
Called by c_bands:
init_us_2 : 9.67s CPU 9.85s WALL ( 152 calls)
cegterg : 381.24s CPU 390.16s WALL ( 62 calls)
Called by *egterg:
h_psi : 292.10s CPU 292.55s WALL ( 219 calls)
s_psi : 25.75s CPU 25.80s WALL ( 241 calls)
g_psi : 1.63s CPU 1.64s WALL ( 155 calls)
cdiaghg : 0.19s CPU 0.20s WALL ( 217 calls)
Called by h_psi:
add_vuspsi : 21.46s CPU 21.47s WALL ( 219 calls)
General routines
calbec : 43.79s CPU 43.89s WALL ( 564 calls)
cft3s : 258.88s CPU 259.64s WALL ( 7231 calls)
davcio : 0.01s CPU 5.81s WALL ( 446 calls)
Parallel routines
PWSCF : 18m 6.46s CPU time, 18m36.32s WALL time
This run was terminated on: 15:23:19 18Mar2011
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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